| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cccc(c1)OCCN2c3ccccc3/C(=N/NC(=O)CCNC(=O)c4ccccc4Cl)/C2=O |
| Molar mass | 504.15643 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.03983 |
| Number of basis functions | 594 |
| Zero Point Vibrational Energy | 0.517754 |
| InChI | InChI=1/C27H25ClN4O4/c1-18-7-6-8-19(17-18)36-16-15-32-23-12-5-3-10-21(23)25(27(32)35)31-30-24(33)13-14-29-26(34)20-9-2-4-11-22(20)28/h2-12,17H,13-16H2,1H3,(H,29,34)(H,30,33)/b31-25-/f/h29-30H |
| Number of occupied orbitals | 132 |
| Energy at 0K | -2013.237446 |
| Input SMILES | O=C(N/N=C/1\C(=O)N(c2c1cccc2)CCOc1cccc(c1)C)CCNC(=O)c1ccccc1Cl |
| Number of orbitals | 594 |
| Number of virtual orbitals | 462 |
| Standard InChI | InChI=1S/C27H25ClN4O4/c1-18-7-6-8-19(17-18)36-16-15-32-23-12-5-3-10-21(23)25(27(32)35)31-30-24(33)13-14-29-26(34)20-9-2-4-11-22(20)28/h2-12,17H,13-16H2,1H3,(H,29,34)(H,30,33)/b31-25- |
| Total Energy | -2013.206535 |
| Entropy | 3.458997D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2013.20559 |
| Standard InChI Key | InChIKey=UJAGEBYBMCVJBS-GDWJVWIDSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][CH][C]([CH]1)OCCN2[C]3[CH][CH][CH][CH][C]3C(=N/NC(=O)CCNC(=O)[C]4[CH][CH][CH][CH][C]4Cl)/C2=O |
| SMILES | O=C(N/N=C/1\C(=O)N([C]2[C]1[CH][CH][CH][CH]2)CCO[C]1[CH][CH][CH][C]([CH]1)C)CCNC(=O)[C]1[CH][CH][CH][CH][C]1Cl |
| Gibbs energy | -2013.30872 |
| Thermal correction to Energy | 0.548666 |
| Thermal correction to Enthalpy | 0.54961 |
| Thermal correction to Gibbs energy | 0.446481 |
