GENERAL INFO

Title: 000070193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 F 1 N 2 P 1 S 1
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: -1107.66383888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2879 4.7594 -0.6547 4.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7206 -77.3642 -74.5214 0.3747 0.0232 -1.2472

JOB |

Energies

Energy Value Units
SCF Done: -1107.66368586 Eh
Zero-point correction 0.167427 Eh
Thermal correction to Energy 0.180632 Eh
Thermal correction to Enthalpy 0.181576 Eh
Thermal correction to Gibbs Free Energy 0.127715 Eh
Sum of electronic and zero-point Energies -1107.496259 Eh
Sum of electronic and thermal Energies -1107.483054 Eh
Sum of electronic and thermal Enthalpies -1107.482110 Eh
Sum of electronic and thermal Free Energies -1107.535971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0048 -4.3104 -2.1401 4.8124

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8264 -75.0586 -74.0033 -1.1441 0.7412 0.7664

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