GENERAL INFO

Title: 000180273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 N 1 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: -1293.77895069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1238 0.5804 2.6289 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8510 -86.6716 -95.9314 9.1228 5.8562 -3.8572

JOB |

Energies

Energy Value Units
SCF Done: -1293.77890346 Eh
Zero-point correction 0.199186 Eh
Thermal correction to Energy 0.213697 Eh
Thermal correction to Enthalpy 0.214641 Eh
Thermal correction to Gibbs Free Energy 0.156304 Eh
Sum of electronic and zero-point Energies -1293.579718 Eh
Sum of electronic and thermal Energies -1293.565207 Eh
Sum of electronic and thermal Enthalpies -1293.564262 Eh
Sum of electronic and thermal Free Energies -1293.622599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1010 0.2020 2.7108 4.1238

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4051 -85.1858 -97.8142 7.1392 5.6606 -2.7074

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