| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[NH+](CC)[C@@H](CNC(=O)CCSCc1[nH]c(=O)c2c3c(sc2n1)CCC3)c4ccccc4 |
| Molar mass | 485.2045 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.59194 |
| Number of basis functions | 569 |
| Zero Point Vibrational Energy | 0.600221 |
| InChI | InChI=1/C25H33N4O2S2/c1-3-29(4-2)19(17-9-6-5-7-10-17)15-26-22(30)13-14-32-16-21-27-24(31)23-18-11-8-12-20(18)33-25(23)28-21/h5-7,9-10,19,29H,3-4,8,11-16H2,1-2H3,(H,26,30)(H,27,28,31)/t19-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2127.723144 |
| Input SMILES | CC[NH+]([C@H](c1ccccc1)CNC(=O)CCSCc1[nH]c(=O)c2c(n1)sc1c2CCC1)CC |
| Number of orbitals | 569 |
| Number of virtual orbitals | 440 |
| Standard InChI | InChI=1S/C25H33N4O2S2/c1-3-29(4-2)19(17-9-6-5-7-10-17)15-26-22(30)13-14-32-16-21-27-24(31)23-18-11-8-12-20(18)33-25(23)28-21/h5-7,9-10,19,29H,3-4,8,11-16H2,1-2H3,(H,26,30)(H,27,28,31)/t19-/m0/s1 |
| Total Energy | -2127.691908 |
| Entropy | 3.398591D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2127.690964 |
| Standard InChI Key | InChIKey=SLGFLOOVQGOCIG-IBGZPJMESA-N |
| Final Isomeric SMILES | CC[NH](CC)[C@@H](CNC(=O)CCSCC1=N[C]2SC3=C(CCC3)[C]2C(=O)N1)[C]4[CH][CH][CH][CH][CH]4 |
| SMILES | CC[NH]([C@H]([C]1[CH][CH][CH][CH][CH]1)CNC(=O)CCSCC1=N[C]2[C]([C]3=C(S2)CCC3)C(=O)N1)CC |
| Gibbs energy | -2127.792293 |
| Thermal correction to Energy | 0.631457 |
| Thermal correction to Enthalpy | 0.632401 |
| Thermal correction to Gibbs energy | 0.531072 |
