| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN(C)c1ccc(cc1)NC(=O)CSc2nc3cc(ccc3c(=O)n2CCCOC)C(=O)[O-] |
| Molar mass | 469.15457 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51766 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.495048 |
| InChI | InChI=1/C23H25N4O5S/c1-26(2)17-8-6-16(7-9-17)24-20(28)14-33-23-25-19-13-15(22(30)31)5-10-18(19)21(29)27(23)11-4-12-32-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1874.72282 |
| Input SMILES | COCCCn1c(SCC(=O)Nc2ccc(cc2)N(C)C)nc2c(c1=O)ccc(c2)C(=O)[O-] |
| Number of orbitals | 549 |
| Number of virtual orbitals | 425 |
| Standard InChI | InChI=1S/C23H25N4O5S/c1-26(2)17-8-6-16(7-9-17)24-20(28)14-33-23-25-19-13-15(22(30)31)5-10-18(19)21(29)27(23)11-4-12-32-3/h5-10,13H,4,11-12,14H2,1-3H3,(H,24,28) |
| Total Energy | -1874.69236 |
| Entropy | 3.358075D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1874.691416 |
| Standard InChI Key | InChIKey=DGELZMGTYMMRBM-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1SCC(=O)N[C]3[CH][CH][C]([CH][CH]3)N(C)C)[C](=O)=O |
| SMILES | COCCCN1C(=N[C]2[C]([CH][CH][C]([CH]2)[C](=O)=O)C1=O)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)N(C)C |
| Gibbs energy | -1874.791537 |
| Thermal correction to Energy | 0.525509 |
| Thermal correction to Enthalpy | 0.526453 |
| Thermal correction to Gibbs energy | 0.426332 |
