| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc2cc(c(=O)[nH]c2cc1C)[C@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccco4)C[C@@H]5CCCO5 |
| Molar mass | 491.27706 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.05834 |
| Number of basis functions | 610 |
| Zero Point Vibrational Energy | 0.649582 |
| InChI | InChI=1/C27H41N6O3/c1-17-12-19-14-22(26(34)28-23(19)13-18(17)2)24(25-29-30-31-33(25)27(3,4)5)32(15-20-8-6-10-35-20)16-21-9-7-11-36-21/h6,8,10,12-14,21,24-26,28-32,34H,7,9,11,15-16H2,1-5H3/t21-,24+,25-,26+/m0/s1 |
| Number of occupied orbitals | 131 |
| Energy at 0K | -1593.20753 |
| Input SMILES | Cc1cc2[nH]c(=O)c(cc2cc1C)[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1ccco1)C[C@@H]1CCCO1 |
| Number of orbitals | 610 |
| Number of virtual orbitals | 479 |
| Standard InChI | InChI=1S/C27H41N6O3/c1-17-12-19-14-22(26(34)28-23(19)13-18(17)2)24(25-29-30-31-33(25)27(3,4)5)32(15-20-8-6-10-35-20)16-21-9-7-11-36-21/h6,8,10,12-14,21,24-26,28-32,34H,7,9,11,15-16H2,1-5H3/t21-,24+,25-,26+/m0/s1 |
| Total Energy | -1593.175844 |
| Entropy | 3.317793D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1593.1749 |
| Standard InChI Key | InChIKey=AVEJXPXUFZFQLX-XDWXJERXSA-N |
| Final Isomeric SMILES | Cc1cc2N[C@H](O)C(=Cc2cc1C)[C@H]([C@H]3NNNN3C(C)(C)C)[NH](C[C@@H]4CCCO4)Cc5occc5 |
| SMILES | O[C@H]1Nc2cc(C)c(cc2C=C1[C@H]([C@H]1NNNN1C(C)(C)C)[NH](Cc1ccco1)C[C@@H]1CCCO1)C |
| Gibbs energy | -1593.27382 |
| Thermal correction to Energy | 0.681267 |
| Thermal correction to Enthalpy | 0.682211 |
| Thermal correction to Gibbs energy | 0.583291 |
