| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@@H]3C(=O)N(C(=O)N3)CC(=O)Nc4c(c5c(s4)CCCCC5)C#N |
| Molar mass | 462.15999 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 6.35598 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.491961 |
| InChI | InChI=1/C24H24N5O3S/c25-11-17-16-7-2-1-3-9-20(16)33-22(17)28-21(30)13-29-23(31)19(27-24(29)32)10-14-12-26-18-8-5-4-6-15(14)18/h4-6,8,19,26H,1-3,7,9-10,12-13H2,(H,27,32)(H,28,30)/t19-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 121 |
| Energy at 0K | -1816.520743 |
| Input SMILES | N#Cc1c(NC(=O)CN2C(=O)N[C@@H](C2=O)CC2=c3ccccc3=[NH+]C2)sc2c1CCCCC2 |
| Number of orbitals | 547 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C24H24N5O3S/c25-11-17-16-7-2-1-3-9-20(16)33-22(17)28-21(30)13-29-23(31)19(27-24(29)32)10-14-12-26-18-8-5-4-6-15(14)18/h4-6,8,19,26H,1-3,7,9-10,12-13H2,(H,27,32)(H,28,30)/t19-/m1/s1 |
| Total Energy | -1816.49318 |
| Entropy | 3.081603D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1816.492235 |
| Standard InChI Key | InChIKey=RPFKYKKEGVBNSM-LJQANCHMSA-N |
| Final Isomeric SMILES | O=C(CN1C(=O)N[C@H](CC2=C3C=CC=C[C]3NC2)C1=O)N[C]4SC5=C(CCCCC5)[C]4C#N |
| SMILES | N#C[C]1[C](SC2=[C]1CCCCC2)NC(=O)CN1C(=O)N[C@@H](C1=O)CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1 |
| Gibbs energy | -1816.584113 |
| Thermal correction to Energy | 0.519525 |
| Thermal correction to Enthalpy | 0.520469 |
| Thermal correction to Gibbs energy | 0.428592 |
