GENERAL INFO

Title: 000134029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1139.76895054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8159 4.8840 4.1155 8.6381

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2113 -104.5077 -118.8940 13.6170 -18.9521 -2.0753

JOB |

Energies

Energy Value Units
SCF Done: -1139.76891416 Eh
Zero-point correction 0.249333 Eh
Thermal correction to Energy 0.266941 Eh
Thermal correction to Enthalpy 0.267885 Eh
Thermal correction to Gibbs Free Energy 0.202499 Eh
Sum of electronic and zero-point Energies -1139.519582 Eh
Sum of electronic and thermal Energies -1139.501973 Eh
Sum of electronic and thermal Enthalpies -1139.501029 Eh
Sum of electronic and thermal Free Energies -1139.566415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8129 -4.1410 4.8658 8.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4836 -105.5341 -119.4322 16.3987 14.9585 -0.0727

Report data Creative Commons License
This HTML file Creative Commons License