| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1cccc(c1NC(=O)CSc2nnc3n2c4ccccc4c(=O)n3CC=C)CC |
| Molar mass | 459.2668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.73673 |
| Number of basis functions | 558 |
| Zero Point Vibrational Energy | 0.644276 |
| InChI | InChI=1/C24H37N5O2S/c1-4-14-28-22(31)18-12-7-8-13-19(18)29-23(28)26-27-24(29)32-15-20(30)25-21-16(5-2)10-9-11-17(21)6-3/h4,16-19,21H,1,5-15H2,2-3H3,(H,25,30)/t16-,17-,18+,19+/m0/s1/f/h25H |
| Number of occupied orbitals | 124 |
| Energy at 0K | -1749.237691 |
| Input SMILES | C=CCn1c2nnc(n2c2c(c1=O)cccc2)SCC(=O)Nc1c(CC)cccc1CC |
| Number of orbitals | 558 |
| Number of virtual orbitals | 434 |
| Standard InChI | InChI=1S/C24H37N5O2S/c1-4-14-28-22(31)18-12-7-8-13-19(18)29-23(28)26-27-24(29)32-15-20(30)25-21-16(5-2)10-9-11-17(21)6-3/h4,16-19,21H,1,5-15H2,2-3H3,(H,25,30)/t16-,17-,18+,19+/m0/s1 |
| Total Energy | -1749.207066 |
| Entropy | 3.307429D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1749.206122 |
| Standard InChI Key | InChIKey=CHDGNJWQNPIOEO-INDMIFKZSA-N |
| Final Isomeric SMILES | CC[C@H]1CCC[C@H](CC)[C@@H]1NC(=O)CSC2=N[N][C]3N(CC=C)C(=O)[C@@H]4CCCC[C@H]4N23 |
| SMILES | C=CCN1C(=O)[C@@H]2CCCC[C@H]2N2[C]1[N][N]=C2SCC(=O)N[C@@H]1[C@@H](CC)CCC[C@@H]1CC |
| Gibbs energy | -1749.304733 |
| Thermal correction to Energy | 0.674901 |
| Thermal correction to Enthalpy | 0.675845 |
| Thermal correction to Gibbs energy | 0.577234 |
