GENERAL INFO

Title: 000091154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 5 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: -1054.08891356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8997 3.9256 0.0062 9.7270

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0594 -83.7287 -88.2552 -10.7323 -0.0372 0.0153

JOB |

Energies

Energy Value Units
SCF Done: -1054.08891873 Eh
Zero-point correction 0.143158 Eh
Thermal correction to Energy 0.154977 Eh
Thermal correction to Enthalpy 0.155921 Eh
Thermal correction to Gibbs Free Energy 0.103474 Eh
Sum of electronic and zero-point Energies -1053.945761 Eh
Sum of electronic and thermal Energies -1053.933942 Eh
Sum of electronic and thermal Enthalpies -1053.932998 Eh
Sum of electronic and thermal Free Energies -1053.985445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8672 -3.9986 0.0062 9.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6658 -84.5884 -88.2553 -9.8270 0.0388 -0.0153

Report data Creative Commons License
This HTML file Creative Commons License