GENERAL INFO

Title: 000201231
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 N 4 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: -1191.38460067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6988 5.5337 -4.7759 11.3622

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8828 -110.8030 -115.2571 -30.5023 -21.2562 1.0877

JOB |

Energies

Energy Value Units
SCF Done: -1191.38460282 Eh
Zero-point correction 0.198402 Eh
Thermal correction to Energy 0.214762 Eh
Thermal correction to Enthalpy 0.215706 Eh
Thermal correction to Gibbs Free Energy 0.153218 Eh
Sum of electronic and zero-point Energies -1191.186201 Eh
Sum of electronic and thermal Energies -1191.169841 Eh
Sum of electronic and thermal Enthalpies -1191.168897 Eh
Sum of electronic and thermal Free Energies -1191.231385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7444 5.9025 4.2183 11.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6435 -112.2692 -115.4239 30.0515 -22.4959 -0.5467

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