| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(CC)c1ccc(cc1)n2nc3cc(c(cc3n2)NC(=S)NC(=O)COc4ccccc4C)C |
| Molar mass | 502.2151 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.34486 |
| Number of basis functions | 604 |
| Zero Point Vibrational Energy | 0.577948 |
| InChI | InChI=1/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36)/f/h28-29H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -1913.212959 |
| Input SMILES | CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC |
| Number of orbitals | 604 |
| Number of virtual orbitals | 471 |
| Standard InChI | InChI=1S/C27H30N6O2S/c1-5-32(6-2)20-11-13-21(14-12-20)33-30-23-15-19(4)22(16-24(23)31-33)28-27(36)29-26(34)17-35-25-10-8-7-9-18(25)3/h7-16H,5-6,17H2,1-4H3,(H2,28,29,34,36) |
| Total Energy | -1913.180343 |
| Entropy | 3.525910D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1913.179399 |
| Standard InChI Key | InChIKey=BEKLREPHOQWLFZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(CC)c1ccc(cc1)n2nc3cc(C)c(NC(=S)NC(=O)COc4ccccc4C)cc3n2 |
| SMILES | CCN(c1ccc(cc1)n1nc2c(n1)cc(c(c2)C)NC(=S)NC(=O)COc1ccccc1C)CC |
| Gibbs energy | -1913.284524 |
| Thermal correction to Energy | 0.610564 |
| Thermal correction to Enthalpy | 0.611509 |
| Thermal correction to Gibbs energy | 0.506383 |
