| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1c2[nH]c3c(n2)ccc(c3Cl)NC(=O)c4ccc(cc4)N)NC(=O)c5ccc(cc5)N |
| Molar mass | 496.14145 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59656 |
| Number of basis functions | 586 |
| Zero Point Vibrational Energy | 0.472673 |
| InChI | InChI=1/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36)/f/h31,33-34H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -1970.178792 |
| Input SMILES | Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N |
| Number of orbitals | 586 |
| Number of virtual orbitals | 457 |
| Standard InChI | InChI=1S/C27H21ClN6O2/c28-23-21(33-27(36)17-3-9-19(30)10-4-17)13-14-22-24(23)34-25(32-22)15-5-11-20(12-6-15)31-26(35)16-1-7-18(29)8-2-16/h1-14H,29-30H2,(H,31,35)(H,32,34)(H,33,36) |
| Total Energy | -1970.149983 |
| Entropy | 3.213014D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1970.149039 |
| Standard InChI Key | InChIKey=IEMQSQXMNOJWMB-UHFFFAOYSA-N |
| Final Isomeric SMILES | Nc1ccc(cc1)C(=O)Nc2ccc(cc2)c3[nH]c4c(Cl)c(NC(=O)c5ccc(N)cc5)ccc4n3 |
| SMILES | Nc1ccc(cc1)C(=O)Nc1ccc(cc1)c1[nH]c2c(n1)ccc(c2Cl)NC(=O)c1ccc(cc1)N |
| Gibbs energy | -1970.244835 |
| Thermal correction to Energy | 0.501482 |
| Thermal correction to Enthalpy | 0.502426 |
| Thermal correction to Gibbs energy | 0.40663 |
