GENERAL INFO

Title: 000101442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 7 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: -1393.20838959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8036 -1.5149 0.9136 8.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9341 -136.6204 -115.0857 -13.0505 2.6672 6.1694

JOB |

Energies

Energy Value Units
SCF Done: -1393.20834799 Eh
Zero-point correction 0.224241 Eh
Thermal correction to Energy 0.244191 Eh
Thermal correction to Enthalpy 0.245135 Eh
Thermal correction to Gibbs Free Energy 0.174058 Eh
Sum of electronic and zero-point Energies -1392.984107 Eh
Sum of electronic and thermal Energies -1392.964157 Eh
Sum of electronic and thermal Enthalpies -1392.963213 Eh
Sum of electronic and thermal Free Energies -1393.034290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8770 0.2331 1.3844 8.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3497 -113.5150 -136.8818 -1.8088 12.3662 0.8646

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