| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cc2c(s1)nc(n(c2=O)Cc3ccco3)SCC(=O)NCc4ccc5c(c4)OCO5 |
| Molar mass | 483.09226 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80256 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.445898 |
| InChI | InChI=1/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27)/f/h24H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2215.423117 |
| Input SMILES | CCc1cc2c(s1)nc(n(c2=O)Cc1ccco1)SCC(=O)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H21N3O5S2/c1-2-16-9-17-21(33-16)25-23(26(22(17)28)11-15-4-3-7-29-15)32-12-20(27)24-10-14-5-6-18-19(8-14)31-13-30-18/h3-9H,2,10-13H2,1H3,(H,24,27) |
| Total Energy | -2215.394693 |
| Entropy | 3.262888D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2215.393749 |
| Standard InChI Key | InChIKey=WXBXZQSJOKBHRC-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCC1=C[C]2[C]([N][C](SCC(=O)NC[C]3[CH][CH][C]4OCO[C]4[CH]3)N(Cc5occc5)C2=O)S1 |
| SMILES | CCC1=[CH][C]2[C](S1)[N][C](N(C2=O)CC1=[CH][CH]=CO1)SCC(=O)NC[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -2215.491032 |
| Thermal correction to Energy | 0.474322 |
| Thermal correction to Enthalpy | 0.475266 |
| Thermal correction to Gibbs energy | 0.377983 |
