GENERAL INFO

Title: 000021504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14275
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -832.627836831 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5613 1.3517 0.0001 1.4637

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4722 -67.1275 -77.9530 0.0280 0.0030 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -832.627847824 Eh
Zero-point correction 0.132521 Eh
Thermal correction to Energy 0.142567 Eh
Thermal correction to Enthalpy 0.143511 Eh
Thermal correction to Gibbs Free Energy 0.097804 Eh
Sum of electronic and zero-point Energies -832.495327 Eh
Sum of electronic and thermal Energies -832.485281 Eh
Sum of electronic and thermal Enthalpies -832.484337 Eh
Sum of electronic and thermal Free Energies -832.530044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4934 -1.3782 0.0001 1.4639

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3844 -67.5747 -77.9527 1.6430 -0.0030 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License