GENERAL INFO

Title: 000167967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 8 N 1 O 3 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: -1100.15080709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7187 -2.3540 1.9557 4.0936

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2694 -64.7758 -61.1977 -8.0638 -3.2999 -0.0753

JOB |

Energies

Energy Value Units
SCF Done: -1100.15073589 Eh
Zero-point correction 0.115191 Eh
Thermal correction to Energy 0.126918 Eh
Thermal correction to Enthalpy 0.127862 Eh
Thermal correction to Gibbs Free Energy 0.076362 Eh
Sum of electronic and zero-point Energies -1100.035544 Eh
Sum of electronic and thermal Energies -1100.023818 Eh
Sum of electronic and thermal Enthalpies -1100.022874 Eh
Sum of electronic and thermal Free Energies -1100.074373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8172 -1.9933 2.2029 4.0942

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6046 -65.1774 -61.1813 -7.3764 -1.7657 -0.6758

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