GENERAL INFO

Title: 000065272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 N 1 O 3 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: -833.339132124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0594 -2.0218 -2.4065 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6881 -62.3752 -55.7978 -0.9823 -3.6599 -1.1338

JOB |

Energies

Energy Value Units
SCF Done: -833.339169356 Eh
Zero-point correction 0.095307 Eh
Thermal correction to Energy 0.103830 Eh
Thermal correction to Enthalpy 0.104774 Eh
Thermal correction to Gibbs Free Energy 0.060749 Eh
Sum of electronic and zero-point Energies -833.243863 Eh
Sum of electronic and thermal Energies -833.235340 Eh
Sum of electronic and thermal Enthalpies -833.234396 Eh
Sum of electronic and thermal Free Energies -833.278420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9218 1.9233 2.7475 5.9558

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9011 -61.9489 -56.4119 0.8975 2.7901 -3.4003

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