GENERAL INFO

Title: 000217895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H30N2S2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1798.49604778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0594 -0.2308 0.3062 1.1266

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7618 -180.2556 -174.1337 4.5279 -8.2282 0.7807

JOB |

Energies

Energy Value Units
SCF Done: -1798.49591179 Eh
Zero-point correction 0.477083 Eh
Thermal correction to Energy 0.503986 Eh
Thermal correction to Enthalpy 0.504930 Eh
Thermal correction to Gibbs Free Energy 0.418105 Eh
Sum of electronic and zero-point Energies -1798.018829 Eh
Sum of electronic and thermal Energies -1797.991926 Eh
Sum of electronic and thermal Enthalpies -1797.990982 Eh
Sum of electronic and thermal Free Energies -1798.077807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0719 -0.1001 -0.3331 1.1269

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.0521 -181.3144 -173.1956 -1.1822 -8.5978 -1.0496

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