| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1c2ccccc2C3=CNN(C(=O)[C@@H]31)CC(=O)NCCC4=c5ccccc5=[NH+]C4 |
| Molar mass | 430.2243 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.64252 |
| Number of basis functions | 536 |
| Zero Point Vibrational Energy | 0.540121 |
| InChI | InChI=1/C25H28N5O2/c1-2-13-29-22-10-6-4-8-19(22)20-15-28-30(25(32)24(20)29)16-23(31)26-12-11-17-14-27-21-9-5-3-7-18(17)21/h3-10,15,24,27-28H,2,11-14,16H2,1H3,(H,26,31)/t24-/m1/s1/f/h26H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1384.221378 |
| Input SMILES | CCCN1[C@H]2C(=O)N(NC=C2c2c1cccc2)CC(=O)NCCC1=c2ccccc2=[NH+]C1 |
| Number of orbitals | 536 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C25H28N5O2/c1-2-13-29-22-10-6-4-8-19(22)20-15-28-30(25(32)24(20)29)16-23(31)26-12-11-17-14-27-21-9-5-3-7-18(17)21/h3-10,15,24,27-28H,2,11-14,16H2,1H3,(H,26,31)/t24-/m1/s1 |
| Total Energy | -1384.194809 |
| Entropy | 2.969546D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1384.193864 |
| Standard InChI Key | InChIKey=AMXMENZUAZFILK-XMMPIXPASA-N |
| Final Isomeric SMILES | CCCN1[C]2[CH][CH][CH][CH][C]2C3=CNN(CC(=O)NCCC4=C5C=CC=C[C]5NC4)C(=O)[C@H]13 |
| SMILES | CCCN1[C@H]2C(=O)N(NC=C2[C]2[C]1[CH][CH][CH][CH]2)C[C]([NH]CCC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)=O |
| Gibbs energy | -1384.282401 |
| Thermal correction to Energy | 0.56669 |
| Thermal correction to Enthalpy | 0.567635 |
| Thermal correction to Gibbs energy | 0.479098 |
