| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COc4ccc(N(CCNN=Nc3ccc2ncnc(Nc1cccc(Cl)c1)c2c3)CC(C)Cl)cc4 |
| Molar mass | 523.16541 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03983 |
| Number of basis functions | 602 |
| Zero Point Vibrational Energy | 0.540935 |
| InChI | InChI=1/C26H29Cl2N7O/c1-18(27)16-35(22-7-9-23(36-2)10-8-22)13-12-31-34-33-21-6-11-25-24(15-21)26(30-17-29-25)32-20-5-3-4-19(28)14-20/h3-5,7-10,14-15,17-18H,6,11-13,16H2,1-2H3,(H,31,33)(H,29,30,32)/t18-/m1/s1/f/h31-32H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2374.657652 |
| Input SMILES | COc1ccc(cc1)N(CC(Cl)C)CCNN=Nc1ccc2c(c1)c(ncn2)Nc1cccc(c1)Cl |
| Number of orbitals | 602 |
| Number of virtual orbitals | 465 |
| Standard InChI | InChI=1S/C26H29Cl2N7O/c1-18(27)16-35(22-7-9-23(36-2)10-8-22)13-12-31-34-33-21-6-11-25-24(15-21)26(30-17-29-25)32-20-5-3-4-19(28)14-20/h3-5,7-10,14-15,17-18H,6,11-13,16H2,1-2H3,(H,31,33)(H,29,30,32)/t18-/m1/s1 |
| Total Energy | -2374.626085 |
| Entropy | 3.554654D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2374.62514 |
| Standard InChI Key | InChIKey=ORAILGYTVCGWFI-GOSISDBHSA-N |
| Final Isomeric SMILES | COc1ccc(cc1)N(CCNN=NC2=Cc3c(CC2)ncnc3Nc4cccc(Cl)c4)C[C@@H](C)Cl |
| SMILES | COc1ccc(cc1)N(C[C@H](Cl)C)CCN/N=N/C1=Cc2c(CC1)ncnc2Nc1cccc(c1)Cl |
| Gibbs energy | -2374.731122 |
| Thermal correction to Energy | 0.572502 |
| Thermal correction to Enthalpy | 0.573446 |
| Thermal correction to Gibbs energy | 0.467465 |
