| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc2c1[nH]cc2[C@H](CC(=O)N[C@@H](C)CCC[NH+](CC)CC)c3ccc(c(c3)OC)OC |
| Molar mass | 494.33827 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51739 |
| Number of basis functions | 628 |
| Zero Point Vibrational Energy | 0.75746 |
| InChI | InChI=1/C30H44N3O3/c1-7-22-13-10-14-24-26(20-31-30(22)24)25(23-15-16-27(35-5)28(18-23)36-6)19-29(34)32-21(4)12-11-17-33(8-2)9-3/h10,13-16,18,20-21,25,31,33H,7-9,11-12,17,19H2,1-6H3,(H,32,34)/t21-,25+/m0/s1/f/h32H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -1548.661061 |
| Input SMILES | CC[NH+](CCC[C@@H](NC(=O)C[C@@H](c1c[nH]c2c1cccc2CC)c1ccc(c(c1)OC)OC)C)CC |
| Number of orbitals | 628 |
| Number of virtual orbitals | 494 |
| Standard InChI | InChI=1S/C30H44N3O3/c1-7-22-13-10-14-24-26(20-31-30(22)24)25(23-15-16-27(35-5)28(18-23)36-6)19-29(34)32-21(4)12-11-17-33(8-2)9-3/h10,13-16,18,20-21,25,31,33H,7-9,11-12,17,19H2,1-6H3,(H,32,34)/t21-,25+/m0/s1 |
| Total Energy | -1548.62466 |
| Entropy | 3.682576D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1548.623716 |
| Standard InChI Key | InChIKey=OJKGOFUGUGHDTP-SQJMNOBHSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][CH][C]2[C]1NC=C2[C@H](CC(=O)N[C@@H](C)CCC[NH](CC)CC)[C]3[CH][CH][C](OC)[C]([CH]3)OC |
| SMILES | CC[NH](CCC[C@@H](NC(=O)C[C@@H]([C]1=CN[C]2[C]1[CH][CH][CH][C]2CC)[C]1[CH][CH][C]([C]([CH]1)OC)OC)C)CC |
| Gibbs energy | -1548.733512 |
| Thermal correction to Energy | 0.793861 |
| Thermal correction to Enthalpy | 0.794805 |
| Thermal correction to Gibbs energy | 0.685009 |
