GENERAL INFO

Title: 000148025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 2 O 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: -1006.37404504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1008 1.8220 3.2132 4.2494

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8970 -72.0345 -86.2373 -0.1631 10.5298 14.1740

JOB |

Energies

Energy Value Units
SCF Done: -1006.37399570 Eh
Zero-point correction 0.193554 Eh
Thermal correction to Energy 0.208735 Eh
Thermal correction to Enthalpy 0.209679 Eh
Thermal correction to Gibbs Free Energy 0.148100 Eh
Sum of electronic and zero-point Energies -1006.180441 Eh
Sum of electronic and thermal Energies -1006.165261 Eh
Sum of electronic and thermal Enthalpies -1006.164316 Eh
Sum of electronic and thermal Free Energies -1006.225896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5242 1.2634 -3.1771 4.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9428 -74.7181 -84.4473 6.0562 6.1003 -15.7600

Report data Creative Commons License
This HTML file Creative Commons License