| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc(cc1)CC[NH+]2CCN(CC2)c3c4c5c(sc4nc(n3)SCc6ccc(cc6)F)CCCC5 |
| Molar mass | 519.20524 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65453 |
| Number of basis functions | 612 |
| Zero Point Vibrational Energy | 0.60982 |
| InChI | InChI=1/C29H32FN4S2/c30-23-12-10-22(11-13-23)20-35-29-31-27(26-24-8-4-5-9-25(24)36-28(26)32-29)34-18-16-33(17-19-34)15-14-21-6-2-1-3-7-21/h1-3,6-7,10-13,33H,4-5,8-9,14-20H2 |
| Number of occupied orbitals | 137 |
| Energy at 0K | -2228.284475 |
| Input SMILES | Fc1ccc(cc1)CSc1nc(N2CC[NH+](CC2)CCc2ccccc2)c2c(n1)sc1c2CCCC1 |
| Number of orbitals | 612 |
| Number of virtual orbitals | 475 |
| Standard InChI | InChI=1S/C29H32FN4S2/c30-23-12-10-22(11-13-23)20-35-29-31-27(26-24-8-4-5-9-25(24)36-28(26)32-29)34-18-16-33(17-19-34)15-14-21-6-2-1-3-7-21/h1-3,6-7,10-13,33H,4-5,8-9,14-20H2 |
| Total Energy | -2228.254671 |
| Entropy | 3.288043D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2228.253727 |
| Standard InChI Key | InChIKey=DBELOSYUQLPWER-UHFFFAOYSA-N |
| Final Isomeric SMILES | F[C]1[CH][CH][C]([CH][CH]1)CS[C]2[N][C]3SC4=C(CCCC4)[C]3[C]([N]2)N5CC[NH](CC[C]6[CH][CH][CH][CH][CH]6)CC5 |
| SMILES | F[C]1[CH][CH][C]([CH][CH]1)CS[C]1[N][C]([C]2[C]([N]1)SC1=[C]2CCCC1)N1CC[NH](CC1)CC[C]1[CH][CH][CH][CH][CH]1 |
| Gibbs energy | -2228.35176 |
| Thermal correction to Energy | 0.639624 |
| Thermal correction to Enthalpy | 0.640568 |
| Thermal correction to Gibbs energy | 0.542535 |
