| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)NC(=O)N2Cc3c4c(sc3-n5cccc5[C@H]2c6ccc(cc6)OC)C[NH+](CC4)C |
| Molar mass | 499.21677 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.71275 |
| Number of basis functions | 606 |
| Zero Point Vibrational Energy | 0.599976 |
| InChI | InChI=1/C29H31N4O2S/c1-19-6-4-7-21(16-19)30-29(34)33-17-24-23-13-15-31(2)18-26(23)36-28(24)32-14-5-8-25(32)27(33)20-9-11-22(35-3)12-10-20/h4-12,14,16,27,31H,13,15,17-18H2,1-3H3,(H,30,34)/t27-/m1/s1/f/h30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -1880.436918 |
| Input SMILES | COc1ccc(cc1)[C@H]1N(Cc2c(n3c1ccc3)sc1c2CC[NH+](C1)C)C(=O)Nc1cccc(c1)C |
| Number of orbitals | 606 |
| Number of virtual orbitals | 474 |
| Standard InChI | InChI=1S/C29H31N4O2S/c1-19-6-4-7-21(16-19)30-29(34)33-17-24-23-13-15-31(2)18-26(23)36-28(24)32-14-5-8-25(32)27(33)20-9-11-22(35-3)12-10-20/h4-12,14,16,27,31H,13,15,17-18H2,1-3H3,(H,30,34)/t27-/m1/s1 |
| Total Energy | -1880.406591 |
| Entropy | 3.257957D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1880.405647 |
| Standard InChI Key | InChIKey=GWJIPYUYPXDZFV-HHHXNRCGSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)[C@H]2N(Cc3c4CC[NH](C)Cc4sc3n5cccc25)C(=O)Nc6cccc(C)c6 |
| SMILES | COc1ccc(cc1)[C@H]1N(Cc2c(n3c1ccc3)sc1c2CC[NH](C1)C)C(=O)Nc1cccc(c1)C |
| Gibbs energy | -1880.502783 |
| Thermal correction to Energy | 0.630303 |
| Thermal correction to Enthalpy | 0.631247 |
| Thermal correction to Gibbs energy | 0.534111 |
