GENERAL INFO

Title: 000150257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1213.85436069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9994 6.1946 -1.2682 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1445 -105.8742 -113.7555 13.8067 10.6846 0.7389

JOB |

Energies

Energy Value Units
SCF Done: -1213.85436355 Eh
Zero-point correction 0.232820 Eh
Thermal correction to Energy 0.250383 Eh
Thermal correction to Enthalpy 0.251327 Eh
Thermal correction to Gibbs Free Energy 0.185149 Eh
Sum of electronic and zero-point Energies -1213.621543 Eh
Sum of electronic and thermal Energies -1213.603981 Eh
Sum of electronic and thermal Enthalpies -1213.603037 Eh
Sum of electronic and thermal Free Energies -1213.669214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8790 -6.1858 1.3939 6.4016

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1304 -106.4917 -113.6723 -16.4157 -9.8856 0.9407

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