GENERAL INFO

Title: 000083284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -1174.42156008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2994 2.1329 2.6777 8.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5208 -113.4886 -109.1109 5.1564 -18.3842 2.3284

JOB |

Energies

Energy Value Units
SCF Done: -1174.42153771 Eh
Zero-point correction 0.201402 Eh
Thermal correction to Energy 0.218402 Eh
Thermal correction to Enthalpy 0.219347 Eh
Thermal correction to Gibbs Free Energy 0.154894 Eh
Sum of electronic and zero-point Energies -1174.220136 Eh
Sum of electronic and thermal Energies -1174.203135 Eh
Sum of electronic and thermal Enthalpies -1174.202191 Eh
Sum of electronic and thermal Free Energies -1174.266644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2341 -1.9682 2.9657 8.0623

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3264 -113.7267 -109.1157 8.5124 17.0364 -1.0207

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