| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(c(c1)CC(=O)N)NC(=O)C(=O)NCc2ccccc2C[NH+]3CCCC3 |
| Molar mass | 395.20832 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.30787 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.51153 |
| InChI | InChI=1/C22H27N4O3/c23-20(27)13-16-7-3-4-10-19(16)25-22(29)21(28)24-14-17-8-1-2-9-18(17)15-26-11-5-6-12-26/h1-4,7-10,26H,5-6,11-15H2,(H2,23,27)(H,24,28)(H,25,29)/f/h24-25H,23H2 |
| Number of occupied orbitals | 105 |
| Energy at 0K | -1290.586775 |
| Input SMILES | NC(=O)Cc1ccccc1NC(=O)C(=O)NCc1ccccc1C[NH+]1CCCC1 |
| Number of orbitals | 489 |
| Number of virtual orbitals | 384 |
| Standard InChI | InChI=1S/C22H27N4O3/c23-20(27)13-16-7-3-4-10-19(16)25-22(29)21(28)24-14-17-8-1-2-9-18(17)15-26-11-5-6-12-26/h1-4,7-10,26H,5-6,11-15H2,(H2,23,27)(H,24,28)(H,25,29) |
| Total Energy | -1290.561495 |
| Entropy | 2.866611D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1290.560551 |
| Standard InChI Key | InChIKey=WEESOTSWQNBZGL-UHFFFAOYSA-N |
| Final Isomeric SMILES | NC(=O)C[C]1[CH][CH][CH][CH][C]1NC(=O)C(=O)NC[C]2[CH][CH][CH][CH][C]2C[NH]3CCCC3 |
| SMILES | O=[C]([NH2])C[C]1[CH][CH][CH][CH][C]1[NH][C](=O)C(=O)NC[C]1[CH][CH][CH][CH][C]1C[NH]1CCCC1 |
| Gibbs energy | -1290.646019 |
| Thermal correction to Energy | 0.53681 |
| Thermal correction to Enthalpy | 0.537754 |
| Thermal correction to Gibbs energy | 0.452286 |
