| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1c(cc2c3c1CCCN3C(=O)CC2)NC(=O)C(=O)NCC4CC[NH+](CC4)C5CCCC5 |
| Molar mass | 439.27092 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.98214 |
| Number of basis functions | 550 |
| Zero Point Vibrational Energy | 0.633218 |
| InChI | InChI=1/C25H35N4O3/c30-22-8-7-19-15-20(14-18-4-3-11-29(22)23(18)19)27-25(32)24(31)26-16-17-9-12-28(13-10-17)21-5-1-2-6-21/h14-15,17,21,28H,1-13,16H2,(H,26,31)(H,27,32)/f/h26-27H |
| Number of occupied orbitals | 118 |
| Energy at 0K | -1408.741039 |
| Input SMILES | O=C(C(=O)Nc1cc2CCCN3c2c(c1)CCC3=O)NCC1CC[NH+](CC1)C1CCCC1 |
| Number of orbitals | 550 |
| Number of virtual orbitals | 432 |
| Standard InChI | InChI=1S/C25H35N4O3/c30-22-8-7-19-15-20(14-18-4-3-11-29(22)23(18)19)27-25(32)24(31)26-16-17-9-12-28(13-10-17)21-5-1-2-6-21/h14-15,17,21,28H,1-13,16H2,(H,26,31)(H,27,32) |
| Total Energy | -1408.713829 |
| Entropy | 3.037666D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1408.712884 |
| Standard InChI Key | InChIKey=IMZCMLOYPLHTPI-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C1CC[C]2[CH][C]([CH][C]3CCCN1[C]23)NC(=O)C(=O)NCC4CC[NH](CC4)C5CCCC5 |
| SMILES | O=[C]([NH]C[C@@H]1CC[N@H](CC1)C1CCCC1)[C]([NH][C]1[CH][C]2[C]3[C]([CH]1)CCC(=O)N3CCC2)=O |
| Gibbs energy | -1408.803452 |
| Thermal correction to Energy | 0.660428 |
| Thermal correction to Enthalpy | 0.661372 |
| Thermal correction to Gibbs energy | 0.570805 |
