| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccccc4)Cc5cccs5 |
| Molar mass | 499.22801 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19956 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.596821 |
| InChI | InChI=1/C28H37N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25-27,29-33,35H,17-18H2,1-4H3/t25-,26+,27-/m0/s1 |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1876.593257 |
| Input SMILES | Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cccs1)Cc1ccccc1 |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C28H37N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25-27,29-33,35H,17-18H2,1-4H3/t25-,26+,27-/m0/s1 |
| Total Energy | -1876.562824 |
| Entropy | 3.218045D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1876.56188 |
| Standard InChI Key | InChIKey=VGZKLIMVHYMNOA-VJGNERBWSA-N |
| Final Isomeric SMILES | Cc1ccc2C=C([C@H](O)Nc2c1)[C@@H]([C@@H]3NNNN3C(C)(C)C)[NH](Cc4sccc4)Cc5ccccc5 |
| SMILES | Cc1ccc2c(c1)N[C@H](C(=C2)[C@@H]([C@@H]1NNNN1C(C)(C)C)[NH](Cc1cccs1)Cc1ccccc1)O |
| Gibbs energy | -1876.657826 |
| Thermal correction to Energy | 0.627254 |
| Thermal correction to Enthalpy | 0.628199 |
| Thermal correction to Gibbs energy | 0.532252 |
