| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc1ccc(c(c1)NC(=O)c2c3c(sc2NC(=O)C[NH2+]Cc4ccco4)CCC3)OC |
| Molar mass | 456.15932 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.5084 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.509789 |
| InChI | InChI=1/C23H26N3O5S/c1-29-14-8-9-18(30-2)17(11-14)25-22(28)21-16-6-3-7-19(16)32-23(21)26-20(27)13-24-12-15-5-4-10-31-15/h4-5,8-11H,3,6-7,12-13,24H2,1-2H3,(H,25,28)(H,26,27)/f/h25-26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1820.545683 |
| Input SMILES | COc1ccc(c(c1)NC(=O)c1c(NC(=O)C[NH2+]Cc2ccco2)sc2c1CCC2)OC |
| Number of orbitals | 536 |
| Number of virtual orbitals | 416 |
| Standard InChI | InChI=1S/C23H26N3O5S/c1-29-14-8-9-18(30-2)17(11-14)25-22(28)21-16-6-3-7-19(16)32-23(21)26-20(27)13-24-12-15-5-4-10-31-15/h4-5,8-11H,3,6-7,12-13,24H2,1-2H3,(H,25,28)(H,26,27) |
| Total Energy | -1820.516949 |
| Entropy | 3.195673D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1820.516005 |
| Standard InChI Key | InChIKey=TUKUYFALLMTGEO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C](OC)[C]([CH]1)N[C]([O])c2c(NC(=O)C[NH2]Cc3occc3)sc4CCCc24 |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1N[C]([O])[C]1=[C](SC2=[C]1CCC2)[NH][C](=O)C[NH2]CC1=[CH][CH]=CO1)OC |
| Gibbs energy | -1820.611284 |
| Thermal correction to Energy | 0.538523 |
| Thermal correction to Enthalpy | 0.539468 |
| Thermal correction to Gibbs energy | 0.444189 |
