| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(=O)N1CCN(CC1)C(=O)CSc2nc3cc(ccc3c(=O)n2CCCOC)C(=O)[O-] |
| Molar mass | 461.14948 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80991 |
| Number of basis functions | 534 |
| Zero Point Vibrational Energy | 0.490644 |
| InChI | InChI=1/C21H25N4O6S/c1-14(26)23-7-9-24(10-8-23)18(27)13-32-21-22-17-12-15(20(29)30)4-5-16(17)19(28)25(21)6-3-11-31-2/h4-5,12H,3,6-11,13H2,1-2H3 |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1873.880209 |
| Input SMILES | COCCCn1c(SCC(=O)N2CCN(CC2)C(=O)C)nc2c(c1=O)ccc(c2)C(=O)[O-] |
| Number of orbitals | 534 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C21H25N4O6S/c1-14(26)23-7-9-24(10-8-23)18(27)13-32-21-22-17-12-15(20(29)30)4-5-16(17)19(28)25(21)6-3-11-31-2/h4-5,12H,3,6-11,13H2,1-2H3 |
| Total Energy | -1873.850708 |
| Entropy | 3.250646D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1873.849764 |
| Standard InChI Key | InChIKey=HFEYVDULORYNJJ-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCCN1C(=O)[C]2[CH][CH][C]([CH][C]2N=C1SCC(=O)N3CCN(CC3)C(C)=O)[C](=O)=O |
| SMILES | COCCCN1C(=N[C]2[C]([CH][CH][C]([CH]2)[C](=O)=O)C1=O)SCC(=O)N1CCN(CC1)C(=O)C |
| Gibbs energy | -1873.946682 |
| Thermal correction to Energy | 0.520145 |
| Thermal correction to Enthalpy | 0.521089 |
| Thermal correction to Gibbs energy | 0.424171 |
