| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NC4c5ccccc5-c6c4cccc6 |
| Molar mass | 471.2668 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 12.79714 |
| Number of basis functions | 573 |
| Zero Point Vibrational Energy | 0.656665 |
| InChI | InChI=1/C25H37N5O2S/c1-29-23(32)19-12-6-7-13-20(19)30-24(29)27-28-25(30)33-14-21(31)26-22-17-10-4-2-8-15(17)16-9-3-5-11-18(16)22/h15-20,22H,2-14H2,1H3,(H,26,31)/t15-,16-,17+,18+,19+,20+/m0/s1/f/h26H |
| Number of occupied orbitals | 127 |
| Energy at 0K | -1787.128185 |
| Input SMILES | O=C(NC1c2ccccc2-c2c1cccc2)CSc1nnc2n1c1ccccc1c(=O)n2C |
| Number of orbitals | 573 |
| Number of virtual orbitals | 446 |
| Standard InChI | InChI=1S/C25H37N5O2S/c1-29-23(32)19-12-6-7-13-20(19)30-24(29)27-28-25(30)33-14-21(31)26-22-17-10-4-2-8-15(17)16-9-3-5-11-18(16)22/h15-20,22H,2-14H2,1H3,(H,26,31)/t15-,16-,17+,18+,19+,20+/m0/s1 |
| Total Energy | -1787.099631 |
| Entropy | 3.113567D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1787.098687 |
| Standard InChI Key | InChIKey=GTLGZGVOFMHALT-VTYCOLDWSA-N |
| Final Isomeric SMILES | CN1[C]2[N]N=C(SCC(=O)N[C@@H]3[C@@H]4CCCC[C@H]4[C@@H]5CCCC[C@@H]35)N2[C@@H]6CCCC[C@H]6C1=O |
| SMILES | O=C(N[C@@H]1[C@@H]2CCCC[C@H]2[C@H]2[C@H]1CCCC2)CSC1=[N][N][C]2N1[C@@H]1CCCC[C@H]1C(=O)N2C |
| Gibbs energy | -1787.191518 |
| Thermal correction to Energy | 0.68522 |
| Thermal correction to Enthalpy | 0.686164 |
| Thermal correction to Gibbs energy | 0.593332 |
