GENERAL INFO

Title: 000267915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O4S
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: -1213.91758228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9640 -6.5379 0.0095 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3957 -124.0796 -114.5447 1.7572 -0.0252 0.0475

JOB |

Energies

Energy Value Units
SCF Done: -1213.91758769 Eh
Zero-point correction 0.245208 Eh
Thermal correction to Energy 0.263727 Eh
Thermal correction to Enthalpy 0.264671 Eh
Thermal correction to Gibbs Free Energy 0.195680 Eh
Sum of electronic and zero-point Energies -1213.672380 Eh
Sum of electronic and thermal Energies -1213.653861 Eh
Sum of electronic and thermal Enthalpies -1213.652916 Eh
Sum of electronic and thermal Free Energies -1213.721908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9896 6.5301 0.0068 6.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9215 -123.0727 -114.5445 -0.9465 0.0284 0.0251

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