| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOCCCn1c(nnc1SCc2cc(=O)[nH]c3c2c(c(s3)C(=O)[O-])C)c4ccncc4 |
| Molar mass | 484.11132 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.00228 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.457086 |
| InChI | InChI=1/C22H22N5O4S2/c1-3-31-10-4-9-27-19(14-5-7-23-8-6-14)25-26-22(27)32-12-15-11-16(28)24-20-17(15)13(2)18(33-20)21(29)30/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,28)/f/h24H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -2212.212438 |
| Input SMILES | CCOCCCn1c(SCc2cc(=O)[nH]c3c2c(C)c(s3)C(=O)[O-])nnc1c1ccncc1 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C22H22N5O4S2/c1-3-31-10-4-9-27-19(14-5-7-23-8-6-14)25-26-22(27)32-12-15-11-16(28)24-20-17(15)13(2)18(33-20)21(29)30/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,28) |
| Total Energy | -2212.183328 |
| Entropy | 3.152775D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2212.182383 |
| Standard InChI Key | InChIKey=SQISUCCBRKHPIM-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOCCCN1[C]([N][N][C]1[C]2[CH][CH][N][CH][CH]2)SCC3=CC(=O)N[C]4SC(=C(C)[C]34)[C]([O])[O] |
| SMILES | CCOCCCN1[C]([N][N][C]1[C]1[CH][CH][N][CH][CH]1)SC[C]1=[CH][C](=O)N[C]2[C]1[C](=C(S2)[C]([O])[O])C |
| Gibbs energy | -2212.276383 |
| Thermal correction to Energy | 0.486197 |
| Thermal correction to Enthalpy | 0.487141 |
| Thermal correction to Gibbs energy | 0.393141 |
