| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1Cl)Nc2c3ccoc3cc(n2)C(=O)NCCC4=c5ccccc5=[NH+]C4 |
| Molar mass | 445.14313 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.90211 |
| Number of basis functions | 528 |
| Zero Point Vibrational Energy | 0.461224 |
| InChI | InChI=1/C25H22ClN4O2/c1-15-6-7-17(12-20(15)26)29-24-19-9-11-32-23(19)13-22(30-24)25(31)27-10-8-16-14-28-21-5-3-2-4-18(16)21/h2-7,9,11-13,28H,8,10,14H2,1H3,(H,27,31)(H,29,30)/f/h27,29H |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1785.890691 |
| Input SMILES | O=C(c1nc(Nc2ccc(c(c2)Cl)C)c2c(c1)occ2)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 528 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C25H22ClN4O2/c1-15-6-7-17(12-20(15)26)29-24-19-9-11-32-23(19)13-22(30-24)25(31)27-10-8-16-14-28-21-5-3-2-4-18(16)21/h2-7,9,11-13,28H,8,10,14H2,1H3,(H,27,31)(H,29,30) |
| Total Energy | -1785.864939 |
| Entropy | 2.923797D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1785.863994 |
| Standard InChI Key | InChIKey=IAXICCFUNPMRBA-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][C]1Cl)N[C]2[N][C]([CH][C]3OC=C[C]23)C(=O)NCCC4=C5C=CC=C[C]5NC4 |
| SMILES | O=[C]([NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)[C]1[CH][C]2[C]([C]([N]1)N[C]1[CH][CH][C]([C]([CH]1)Cl)C)[CH]=CO2 |
| Gibbs energy | -1785.951167 |
| Thermal correction to Energy | 0.486976 |
| Thermal correction to Enthalpy | 0.48792 |
| Thermal correction to Gibbs energy | 0.400748 |
