GENERAL INFO

Title: 000020820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 2 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: -1082.24612537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4218 -1.7079 0.7535 3.8978

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0812 -106.1893 -103.8301 3.0353 3.9439 3.9935

JOB |

Energies

Energy Value Units
SCF Done: -1082.24614940 Eh
Zero-point correction 0.189833 Eh
Thermal correction to Energy 0.204588 Eh
Thermal correction to Enthalpy 0.205532 Eh
Thermal correction to Gibbs Free Energy 0.145425 Eh
Sum of electronic and zero-point Energies -1082.056316 Eh
Sum of electronic and thermal Energies -1082.041561 Eh
Sum of electronic and thermal Enthalpies -1082.040617 Eh
Sum of electronic and thermal Free Energies -1082.100724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5146 -1.6538 -0.3267 3.8980

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2884 -109.6393 -101.5265 -3.0364 0.8703 -1.1244

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