| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1c2c(=O)[nH]c(nc2sc1C(=O)OC)C[NH+](Cc3ccco3)C[C@@H](COC(C)(C)C)O |
| Molar mass | 478.20118 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.54324 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.584808 |
| InChI | InChI=1/C23H32N3O6S/c1-6-16-18-20(28)24-17(25-21(18)33-19(16)22(29)30-5)12-26(11-15-8-7-9-31-15)10-14(27)13-32-23(2,3)4/h7-9,14,26-27H,6,10-13H2,1-5H3,(H,24,25,28)/t14-/m0/s1/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1898.855688 |
| Input SMILES | COC(=O)c1sc2c(c1CC)c(=O)[nH]c(n2)C[NH+](Cc1ccco1)C[C@@H](COC(C)(C)C)O |
| Number of orbitals | 563 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C23H32N3O6S/c1-6-16-18-20(28)24-17(25-21(18)33-19(16)22(29)30-5)12-26(11-15-8-7-9-31-15)10-14(27)13-32-23(2,3)4/h7-9,14,26-27H,6,10-13H2,1-5H3,(H,24,25,28)/t14-/m0/s1 |
| Total Energy | -1898.823347 |
| Entropy | 3.457253D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1898.822403 |
| Standard InChI Key | InChIKey=VTOPIFZHUBSILR-AWEZNQCLSA-N |
| Final Isomeric SMILES | CCC1=C(S[C]2N=C(C[NH](C[C@H](O)COC(C)(C)C)Cc3occc3)NC(=O)[C]12)C(=O)OC |
| SMILES | COC(=O)C1=[C]([C]2[C](S1)N=C(NC2=O)C[NH](CC1=[CH][CH]=CO1)C[C@@H](COC(C)(C)C)O)CC |
| Gibbs energy | -1898.925481 |
| Thermal correction to Energy | 0.617149 |
| Thermal correction to Enthalpy | 0.618093 |
| Thermal correction to Gibbs energy | 0.515015 |
