| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c(n1CCOC)C)C(=O)CSc2[nH]c(=O)c(c(n2)C)CCC(=O)[O-] |
| Molar mass | 406.14367 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.99493 |
| Number of basis functions | 472 |
| Zero Point Vibrational Energy | 0.449104 |
| InChI | InChI=1/C19H24N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,20,21,26)/f/h21H |
| Number of occupied orbitals | 108 |
| Energy at 0K | -1668.237596 |
| Input SMILES | COCCn1c(C)cc(c1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CCC(=O)[O-] |
| Number of orbitals | 472 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C19H24N3O5S/c1-11-9-15(13(3)22(11)7-8-27-4)16(23)10-28-19-20-12(2)14(18(26)21-19)5-6-17(24)25/h9H,5-8,10H2,1-4H3,(H,20,21,26) |
| Total Energy | -1668.209444 |
| Entropy | 3.132383D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1668.2085 |
| Standard InChI Key | InChIKey=CBSYHWJIWYSHJB-UHFFFAOYSA-N |
| Final Isomeric SMILES | COCCN1[C](C)[C](C=C1C)C(=O)CSC2=NC(=C(CCC([O])=O)C(=O)N2)C |
| SMILES | COCCN1C(=[CH][C]([C]1C)C(=O)CSc1nc(C)c(c(=O)[nH]1)CC[C]([O])=O)C |
| Gibbs energy | -1668.301892 |
| Thermal correction to Energy | 0.477257 |
| Thermal correction to Enthalpy | 0.478201 |
| Thermal correction to Gibbs energy | 0.384809 |
