GENERAL INFO

Title: 000154663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 3 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: -951.554648697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0074 0.1732 -1.0231 1.4462

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.2154 -84.7868 -94.7342 -8.4945 2.7870 -0.8370

JOB |

Energies

Energy Value Units
SCF Done: -951.554622618 Eh
Zero-point correction 0.242041 Eh
Thermal correction to Energy 0.254811 Eh
Thermal correction to Enthalpy 0.255756 Eh
Thermal correction to Gibbs Free Energy 0.203659 Eh
Sum of electronic and zero-point Energies -951.312581 Eh
Sum of electronic and thermal Energies -951.299811 Eh
Sum of electronic and thermal Enthalpies -951.298867 Eh
Sum of electronic and thermal Free Energies -951.350964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0221 0.1438 1.0129 1.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3821 -84.0251 -94.7937 9.0891 3.0057 0.8017

Report data Creative Commons License
This HTML file Creative Commons License