GENERAL INFO

Title: 000197878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 11 O 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: -1048.24407129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6549 -0.6285 1.5514 1.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1431 -59.7146 -74.4117 -3.8975 1.4579 3.2504

JOB |

Energies

Energy Value Units
SCF Done: -1048.24398985 Eh
Zero-point correction 0.150852 Eh
Thermal correction to Energy 0.162775 Eh
Thermal correction to Enthalpy 0.163719 Eh
Thermal correction to Gibbs Free Energy 0.111529 Eh
Sum of electronic and zero-point Energies -1048.093137 Eh
Sum of electronic and thermal Energies -1048.081215 Eh
Sum of electronic and thermal Enthalpies -1048.080271 Eh
Sum of electronic and thermal Free Energies -1048.132461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6849 -1.5715 0.5390 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7469 -70.2192 -63.1231 -3.8035 -1.7302 6.1858

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