| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1CCC[C@H]([C@@H]1C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc5ccccc5n4 |
| Molar mass | 449.29165 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50052 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.663012 |
| InChI | InChI=1/C27H37N4O2/c1-18-6-5-9-22(19(18)2)30-25(32)21-16-31(17-27(21)12-14-28-15-13-27)26(33)24-11-10-20-7-3-4-8-23(20)29-24/h3-4,7-8,10-11,18-19,21-22H,5-6,9,12-17,28H2,1-2H3,(H,30,32)/t18-,19+,21-,22+/m0/s1/f/h30H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1410.720909 |
| Input SMILES | O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc2c(n1)cccc2)N[C@@H]1CCC[C@@H]([C@H]1C)C |
| Number of orbitals | 569 |
| Number of virtual orbitals | 448 |
| Standard InChI | InChI=1S/C27H37N4O2/c1-18-6-5-9-22(19(18)2)30-25(32)21-16-31(17-27(21)12-14-28-15-13-27)26(33)24-11-10-20-7-3-4-8-23(20)29-24/h3-4,7-8,10-11,18-19,21-22H,5-6,9,12-17,28H2,1-2H3,(H,30,32)/t18-,19+,21-,22+/m0/s1 |
| Total Energy | -1410.692721 |
| Entropy | 3.087070D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1410.691777 |
| Standard InChI Key | InChIKey=XSXBFDKUBKRYPK-YUVXSKOASA-N |
| Final Isomeric SMILES | C[C@H]1CCC[C@@H](NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)[C]4[CH][CH][C]5C=CC=C[C]5[N]4)[C@@H]1C |
| SMILES | C[C@H]1CCC[C@H]([C@@H]1C)[NH][C](=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[CH][CH][C]2[C]([N]1)[CH]=[CH][CH]=[CH]2 |
| Gibbs energy | -1410.783818 |
| Thermal correction to Energy | 0.6912 |
| Thermal correction to Enthalpy | 0.692144 |
| Thermal correction to Gibbs energy | 0.600104 |
