GENERAL INFO

Title: 000062544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 1 S 2
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: -1213.49496934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0115 -7.4191 0.7977 7.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4223 -74.9826 -79.3658 -0.1394 -0.4059 1.3783

JOB |

Energies

Energy Value Units
SCF Done: -1213.49493793 Eh
Zero-point correction 0.133088 Eh
Thermal correction to Energy 0.146617 Eh
Thermal correction to Enthalpy 0.147561 Eh
Thermal correction to Gibbs Free Energy 0.087676 Eh
Sum of electronic and zero-point Energies -1213.361850 Eh
Sum of electronic and thermal Energies -1213.348321 Eh
Sum of electronic and thermal Enthalpies -1213.347377 Eh
Sum of electronic and thermal Free Energies -1213.407262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 7.4551 0.3188 7.4619

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4292 -75.1706 -78.8474 -0.0006 -0.0119 2.0790

Report data Creative Commons License
This HTML file Creative Commons License