| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc3c(c(n[nH]3)N)C#N |
| Molar mass | 473.18452 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.97263 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.522427 |
| InChI | InChI=1/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1/f/h24-26H,23H2 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1888.434344 |
| Input SMILES | CCN(S(=O)(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCCc1[nH]nc(c1C#N)N)CC |
| Number of orbitals | 553 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C21H27N7O4S/c1-3-28(4-2)33(31,32)13-7-8-17-14(10-13)15(11-19(29)25-17)21(30)24-9-5-6-18-16(12-22)20(23)27-26-18/h7-8,10-11,13,17H,3-6,9H2,1-2H3,(H,24,30)(H,25,29)(H3,23,26,27)/t13-,17+/m0/s1 |
| Total Energy | -1888.402968 |
| Entropy | 3.423981D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1888.402024 |
| Standard InChI Key | InChIKey=BHJFOAPYLILRGS-SUMWQHHRSA-N |
| Final Isomeric SMILES | CCN(CC)[S]([O])(=O)[C@H]1C=C[C@H]2NC(=O)C=C(C(=O)NCCC[C]3N[N][C](N)[C]3C#N)C2=C1 |
| SMILES | CCN([S@]([O])(=O)[C@H]1C=C[C@@H]2C(=C1)C(=CC(=O)N2)C(=O)NCCC[C]1[NH][N][C]([C]1C#N)N)CC |
| Gibbs energy | -1888.50411 |
| Thermal correction to Energy | 0.553802 |
| Thermal correction to Enthalpy | 0.554746 |
| Thermal correction to Gibbs energy | 0.45266 |
