GENERAL INFO

Title: 000003544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1870
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1138.51745531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 -0.4634 -5.5922 5.6533

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5312 -102.4590 -118.6997 -15.9419 -7.7827 -8.9475

JOB |

Energies

Energy Value Units
SCF Done: -1138.51743093 Eh
Zero-point correction 0.227724 Eh
Thermal correction to Energy 0.244764 Eh
Thermal correction to Enthalpy 0.245708 Eh
Thermal correction to Gibbs Free Energy 0.181428 Eh
Sum of electronic and zero-point Energies -1138.289707 Eh
Sum of electronic and thermal Energies -1138.272667 Eh
Sum of electronic and thermal Enthalpies -1138.271723 Eh
Sum of electronic and thermal Free Energies -1138.336003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8442 2.7778 -4.8515 5.6538

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2341 -98.8731 -121.9229 -9.4934 -13.6655 3.7346

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