GENERAL INFO

Title: 000230648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140632
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4S
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: -1344.24104684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0305 -2.8364 -4.3994 6.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5914 -127.6656 -120.9616 -1.4044 -8.4338 -1.7104

JOB |

Energies

Energy Value Units
SCF Done: -1344.24106066 Eh
Zero-point correction 0.254109 Eh
Thermal correction to Energy 0.273302 Eh
Thermal correction to Enthalpy 0.274246 Eh
Thermal correction to Gibbs Free Energy 0.205544 Eh
Sum of electronic and zero-point Energies -1343.986952 Eh
Sum of electronic and thermal Energies -1343.967759 Eh
Sum of electronic and thermal Enthalpies -1343.966815 Eh
Sum of electronic and thermal Free Energies -1344.035516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1038 -2.9925 4.2420 6.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0589 -126.3280 -121.7990 2.2336 -7.8385 0.7212

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