| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)Cc1ccccc1CNC(=O)C(=O)Nc2ccc(c3c2cccn3)OC |
| Molar mass | 393.19267 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.10922 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.484979 |
| InChI | InChI=1/C22H25N4O3/c1-26(2)14-16-8-5-4-7-15(16)13-24-21(27)22(28)25-18-10-11-19(29-3)20-17(18)9-6-12-23-20/h4-12,26H,13-14H2,1-3H3,(H,24,27)(H,25,28)/f/h24-25H |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1289.393231 |
| Input SMILES | COc1ccc(c2c1nccc2)NC(=O)C(=O)NCc1ccccc1C[NH+](C)C |
| Number of orbitals | 485 |
| Number of virtual orbitals | 381 |
| Standard InChI | InChI=1S/C22H25N4O3/c1-26(2)14-16-8-5-4-7-15(16)13-24-21(27)22(28)25-18-10-11-19(29-3)20-17(18)9-6-12-23-20/h4-12,26H,13-14H2,1-3H3,(H,24,27)(H,25,28) |
| Total Energy | -1289.368274 |
| Entropy | 2.809358D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1289.36733 |
| Standard InChI Key | InChIKey=HYJTWFMAKIXSRV-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH]C=C(NC(=O)C(=O)NC[C]2[CH][CH][CH][CH][C]2C[NH](C)C)[C]3C=C[CH][N][C]13 |
| SMILES | CO[C]1[CH][CH]=[C]([C]2[C]1[N][CH][CH]=[CH]2)[NH][C](=O)C(=O)NC[C]1[CH][CH][CH][CH][C]1C[NH](C)C |
| Gibbs energy | -1289.451091 |
| Thermal correction to Energy | 0.509936 |
| Thermal correction to Enthalpy | 0.51088 |
| Thermal correction to Gibbs energy | 0.427119 |
