| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)CN(CCC(=O)NCc1ccco1)c2c3ccc(cc3nc(n2)c4ccccc4)Cl |
| Molar mass | 462.18225 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.08283 |
| Number of basis functions | 553 |
| Zero Point Vibrational Energy | 0.525842 |
| InChI | InChI=1/C26H27ClN4O2/c1-18(2)17-31(13-12-24(32)28-16-21-9-6-14-33-21)26-22-11-10-20(27)15-23(22)29-25(30-26)19-7-4-3-5-8-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,28,32)/f/h28H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -1826.796994 |
| Input SMILES | CC(CN(c1nc(nc2c1ccc(c2)Cl)c1ccccc1)CCC(=O)NCc1ccco1)C |
| Number of orbitals | 553 |
| Number of virtual orbitals | 431 |
| Standard InChI | InChI=1S/C26H27ClN4O2/c1-18(2)17-31(13-12-24(32)28-16-21-9-6-14-33-21)26-22-11-10-20(27)15-23(22)29-25(30-26)19-7-4-3-5-8-19/h3-11,14-15,18H,12-13,16-17H2,1-2H3,(H,28,32) |
| Total Energy | -1826.768291 |
| Entropy | 3.258259D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1826.767346 |
| Standard InChI Key | InChIKey=RIZRMVGZHITYNF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)CN(CCC(=O)NCc1occc1)[C]2[N][C]([N][C]3[CH][C](Cl)C=C[C]23)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC(CN([C]1[N][C]([N][C]2[C]1[CH]=[CH][C]([CH]2)Cl)[C]1[CH][CH][CH][CH][CH]1)CCC(=O)NCC1=[CH][CH]=CO1)C |
| Gibbs energy | -1826.864491 |
| Thermal correction to Energy | 0.554546 |
| Thermal correction to Enthalpy | 0.55549 |
| Thermal correction to Gibbs energy | 0.458346 |
