GENERAL INFO

Title: 000184543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1063.56334819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6249 -6.8017 1.0917 7.0778

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4149 -99.3593 -106.0680 13.7136 -4.5841 0.9730

JOB |

Energies

Energy Value Units
SCF Done: -1063.56334265 Eh
Zero-point correction 0.224005 Eh
Thermal correction to Energy 0.240428 Eh
Thermal correction to Enthalpy 0.241372 Eh
Thermal correction to Gibbs Free Energy 0.177935 Eh
Sum of electronic and zero-point Energies -1063.339337 Eh
Sum of electronic and thermal Energies -1063.322915 Eh
Sum of electronic and thermal Enthalpies -1063.321971 Eh
Sum of electronic and thermal Free Energies -1063.385408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1155 6.5532 2.4307 7.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6834 -100.3750 -106.3557 10.3720 7.9494 -0.4702

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