GENERAL INFO

Title: 000066879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 3 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: -1250.51114799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0216 0.1480 3.2464 9.5891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3396 -110.5244 -122.8541 5.1348 -12.7407 -11.6634

JOB |

Energies

Energy Value Units
SCF Done: -1250.51117238 Eh
Zero-point correction 0.212851 Eh
Thermal correction to Energy 0.230972 Eh
Thermal correction to Enthalpy 0.231917 Eh
Thermal correction to Gibbs Free Energy 0.165042 Eh
Sum of electronic and zero-point Energies -1250.298321 Eh
Sum of electronic and thermal Energies -1250.280200 Eh
Sum of electronic and thermal Enthalpies -1250.279256 Eh
Sum of electronic and thermal Free Energies -1250.346131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2912 1.8673 1.4569 9.5884

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7279 -103.9854 -126.0234 13.3712 8.1197 -5.4184

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