| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)c2nnc(n2CCC(=O)[O-])SCC(=O)c3cc(n(c3C)CCC(C)C)C |
| Molar mass | 467.21169 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.59167 |
| Number of basis functions | 561 |
| Zero Point Vibrational Energy | 0.566734 |
| InChI | InChI=1/C25H31N4O3S/c1-16(2)10-12-28-18(4)14-21(19(28)5)22(30)15-33-25-27-26-24(29(25)13-11-23(31)32)20-8-6-17(3)7-9-20/h6-9,14,16H,10-13,15H2,1-5H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1804.126527 |
| Input SMILES | CC(CCn1c(C)cc(c1C)C(=O)CSc1nnc(n1CCC(=O)[O-])c1ccc(cc1)C)C |
| Number of orbitals | 561 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C25H31N4O3S/c1-16(2)10-12-28-18(4)14-21(19(28)5)22(30)15-33-25-27-26-24(29(25)13-11-23(31)32)20-8-6-17(3)7-9-20/h6-9,14,16H,10-13,15H2,1-5H3 |
| Total Energy | -1804.093994 |
| Entropy | 3.508938D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1804.09305 |
| Standard InChI Key | InChIKey=KIDIHDVAUUPDAU-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)[C]2[N][N][C](SCC(=O)[C]3C=C(C)N(CCC(C)C)[C]3C)N2CCC([O])=O |
| SMILES | CC(CCN1C(=[CH][C]([C]1C)C(=O)CS[C]1[N][N][C]([N]1CC[C]([O])=O)[C]1[CH][CH][C]([CH][CH]1)C)C)C |
| Gibbs energy | -1804.197669 |
| Thermal correction to Energy | 0.599267 |
| Thermal correction to Enthalpy | 0.600211 |
| Thermal correction to Gibbs energy | 0.495592 |
