GENERAL INFO

Title: 000137805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70714
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -1004.93765587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9083 0.5249 0.0065 1.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1134 -81.3457 -91.5986 -13.6030 0.4761 -0.2271

JOB |

Energies

Energy Value Units
SCF Done: -1004.93765665 Eh
Zero-point correction 0.157860 Eh
Thermal correction to Energy 0.170311 Eh
Thermal correction to Enthalpy 0.171256 Eh
Thermal correction to Gibbs Free Energy 0.116553 Eh
Sum of electronic and zero-point Energies -1004.779797 Eh
Sum of electronic and thermal Energies -1004.767345 Eh
Sum of electronic and thermal Enthalpies -1004.766401 Eh
Sum of electronic and thermal Free Energies -1004.821103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9074 -0.5260 0.0189 1.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5998 -81.3997 -91.5995 -13.6920 -0.0546 -0.0631

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