GENERAL INFO

Title: 000208341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 3 O 1 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: -1062.33273384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1122 -5.5088 -0.2772 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9474 -99.7012 -103.9377 -11.4722 -0.7463 -1.1581

JOB |

Energies

Energy Value Units
SCF Done: -1062.33275162 Eh
Zero-point correction 0.201938 Eh
Thermal correction to Energy 0.216704 Eh
Thermal correction to Enthalpy 0.217648 Eh
Thermal correction to Gibbs Free Energy 0.158176 Eh
Sum of electronic and zero-point Energies -1062.130813 Eh
Sum of electronic and thermal Energies -1062.116048 Eh
Sum of electronic and thermal Enthalpies -1062.115104 Eh
Sum of electronic and thermal Free Energies -1062.174576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9099 -5.6089 0.4279 6.3332

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9996 -102.0811 -103.9905 9.1720 -0.8395 1.0914

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