GENERAL INFO

Title: 000154717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 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: -1079.86428024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.1541 0.9814 2.3776 9.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2085 -85.0969 -102.9527 -2.8797 -8.1437 1.9972

JOB |

Energies

Energy Value Units
SCF Done: -1079.86426567 Eh
Zero-point correction 0.156820 Eh
Thermal correction to Energy 0.170144 Eh
Thermal correction to Enthalpy 0.171088 Eh
Thermal correction to Gibbs Free Energy 0.116735 Eh
Sum of electronic and zero-point Energies -1079.707446 Eh
Sum of electronic and thermal Energies -1079.694122 Eh
Sum of electronic and thermal Enthalpies -1079.693178 Eh
Sum of electronic and thermal Free Energies -1079.747530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2454 0.0617 -2.2211 9.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6045 -83.8813 -103.6215 2.7740 7.8010 0.5468

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