| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C=CC[NH+](C[C@H](COCC=C)O)CC(=O)N1CCc2c(ccs2)[C@@H]1COc3ccc(cc3)Cl |
| Molar mass | 491.17713 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.0529 |
| Number of basis functions | 567 |
| Zero Point Vibrational Energy | 0.585414 |
| InChI | InChI=1/C25H32ClN2O4S/c1-3-11-27(15-20(29)17-31-13-4-2)16-25(30)28-12-9-24-22(10-14-33-24)23(28)18-32-21-7-5-19(26)6-8-21/h3-8,10,14,20,23,27,29H,1-2,9,11-13,15-18H2/t20-,23+/m1/s1 |
| Number of occupied orbitals | 130 |
| Energy at 0K | -2229.826226 |
| Input SMILES | C=CC[NH+](CC(=O)N1CCc2c([C@@H]1COc1ccc(cc1)Cl)ccs2)C[C@H](COCC=C)O |
| Number of orbitals | 567 |
| Number of virtual orbitals | 437 |
| Standard InChI | InChI=1S/C25H32ClN2O4S/c1-3-11-27(15-20(29)17-31-13-4-2)16-25(30)28-12-9-24-22(10-14-33-24)23(28)18-32-21-7-5-19(26)6-8-21/h3-8,10,14,20,23,27,29H,1-2,9,11-13,15-18H2/t20-,23+/m1/s1 |
| Total Energy | -2229.794858 |
| Entropy | 3.446654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2229.793913 |
| Standard InChI Key | InChIKey=QHIFOFAEBTVISA-OFNKIYASSA-N |
| Final Isomeric SMILES | O[C@@H](COCC=C)C[NH](CC=C)CC(=O)N1CCc2sccc2[C@@H]1CO[C]3[CH][CH][C](Cl)[CH][CH]3 |
| SMILES | C=CC[NH](C[C]([N]1CCC2=[C]([CH]=[CH]S2)[C@@H]1CO[C]1[CH][CH][C]([CH][CH]1)Cl)=O)C[C@H](COCC=C)O |
| Gibbs energy | -2229.896675 |
| Thermal correction to Energy | 0.616783 |
| Thermal correction to Enthalpy | 0.617727 |
| Thermal correction to Gibbs energy | 0.514966 |
