| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2=[NH+]CC(=c2c1)C[C@H](C(=O)NCC3=CN4CC=CC=C4N3)NC(=O)c5cccs5 |
| Molar mass | 446.16507 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 5.3723 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.48573 |
| InChI | InChI=1/C24H24N5O2S/c30-23(26-14-17-15-29-10-4-3-9-22(29)27-17)20(28-24(31)21-8-5-11-32-21)12-16-13-25-19-7-2-1-6-18(16)19/h1-9,11,15,20,25,27H,10,12-14H2,(H,26,30)(H,28,31)/t20-/m1/s1/f/h26,28H |
| Number of occupied orbitals | 117 |
| Energy at 0K | -1741.569081 |
| Input SMILES | O=C([C@@H](CC1=c2ccccc2=[NH+]C1)NC(=O)c1cccs1)NCC1=CN2C(=CC=CC2)N1 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C24H24N5O2S/c30-23(26-14-17-15-29-10-4-3-9-22(29)27-17)20(28-24(31)21-8-5-11-32-21)12-16-13-25-19-7-2-1-6-18(16)19/h1-9,11,15,20,25,27H,10,12-14H2,(H,26,30)(H,28,31)/t20-/m1/s1 |
| Total Energy | -1741.542417 |
| Entropy | 3.048667D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1741.541473 |
| Standard InChI Key | InChIKey=GFGFHEWEOJIUJO-HXUWFJFHSA-N |
| Final Isomeric SMILES | O=C(NCC1=CN2CC=CC=C2N1)[C@@H](CC3=C4C=CC=C[C]4NC3)NC(=O)c5sccc5 |
| SMILES | O=C([C@@H](CC1=[C]2[CH]=[CH][CH]=[CH][C]2[NH]C1)NC(=O)C1=[CH][CH]=[CH]S1)NCC1=CN2C(=CC=CC2)N1 |
| Gibbs energy | -1741.632369 |
| Thermal correction to Energy | 0.512394 |
| Thermal correction to Enthalpy | 0.513338 |
| Thermal correction to Gibbs energy | 0.422442 |
