GENERAL INFO

Title: 000069974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 N 1 O 2 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: -756.864828622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6734 -0.2355 -0.0033 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9136 -49.2693 -54.0468 2.1463 -0.0083 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -756.864825468 Eh
Zero-point correction 0.066736 Eh
Thermal correction to Energy 0.073446 Eh
Thermal correction to Enthalpy 0.074390 Eh
Thermal correction to Gibbs Free Energy 0.034982 Eh
Sum of electronic and zero-point Energies -756.798089 Eh
Sum of electronic and thermal Energies -756.791380 Eh
Sum of electronic and thermal Enthalpies -756.790436 Eh
Sum of electronic and thermal Free Energies -756.829844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6285 0.6884 0.0033 4.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8767 -48.8249 -54.0469 -1.4484 0.0087 -0.0009

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