GENERAL INFO

Title: 000017522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -1367.70375589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2078 -0.6925 0.6252 6.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5103 -84.0620 -112.4161 4.8412 -2.6991 1.7682

JOB |

Energies

Energy Value Units
SCF Done: -1367.70370358 Eh
Zero-point correction 0.176414 Eh
Thermal correction to Energy 0.193354 Eh
Thermal correction to Enthalpy 0.194298 Eh
Thermal correction to Gibbs Free Energy 0.128823 Eh
Sum of electronic and zero-point Energies -1367.527290 Eh
Sum of electronic and thermal Energies -1367.510350 Eh
Sum of electronic and thermal Enthalpies -1367.509406 Eh
Sum of electronic and thermal Free Energies -1367.574880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1879 -0.6674 -0.8164 6.2771

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7849 -84.0157 -112.3712 -4.8575 -2.5462 -1.9968

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