GENERAL INFO

Title: 000144339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -871.137582779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5941 -1.3658 0.0011 2.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0545 -76.4175 -69.1317 5.6701 0.0003 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -871.137583737 Eh
Zero-point correction 0.085140 Eh
Thermal correction to Energy 0.093634 Eh
Thermal correction to Enthalpy 0.094578 Eh
Thermal correction to Gibbs Free Energy 0.051053 Eh
Sum of electronic and zero-point Energies -871.052444 Eh
Sum of electronic and thermal Energies -871.043950 Eh
Sum of electronic and thermal Enthalpies -871.043005 Eh
Sum of electronic and thermal Free Energies -871.086531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6299 1.2957 0.0011 2.9317

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2871 -76.7395 -69.1317 5.9946 -0.0001 -0.0054

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