GENERAL INFO

Title: 000291658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N2O3S
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: -1080.00080557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0996 2.7252 0.1094 3.4419

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5035 -83.6125 -93.8487 -15.1071 -0.4314 -1.8952

JOB |

Energies

Energy Value Units
SCF Done: -1080.00080777 Eh
Zero-point correction 0.160294 Eh
Thermal correction to Energy 0.174109 Eh
Thermal correction to Enthalpy 0.175053 Eh
Thermal correction to Gibbs Free Energy 0.120063 Eh
Sum of electronic and zero-point Energies -1079.840513 Eh
Sum of electronic and thermal Energies -1079.826699 Eh
Sum of electronic and thermal Enthalpies -1079.825754 Eh
Sum of electronic and thermal Free Energies -1079.880745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9172 -1.8230 -0.1198 3.4420

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1828 -76.0434 -93.9119 -4.7745 -1.0133 -0.9240

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