GENERAL INFO

Title: 000096660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 12 P 2 S 2
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: -1637.70665906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0027 0.0000 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3747 -75.9907 -97.9916 -0.0026 17.2552 0.0028

JOB |

Energies

Energy Value Units
SCF Done: -1637.70670510 Eh
Zero-point correction 0.154479 Eh
Thermal correction to Energy 0.168648 Eh
Thermal correction to Enthalpy 0.169592 Eh
Thermal correction to Gibbs Free Energy 0.112089 Eh
Sum of electronic and zero-point Energies -1637.552226 Eh
Sum of electronic and thermal Energies -1637.538057 Eh
Sum of electronic and thermal Enthalpies -1637.537113 Eh
Sum of electronic and thermal Free Energies -1637.594616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0027 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7088 -75.6562 -75.9881 -13.8685 0.0000 0.0000

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