GENERAL INFO

Title: 000056979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 6 S 2
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: -1760.98833935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8095 2.9047 0.7743 3.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2784 -141.9484 -129.5982 1.2103 -4.1365 0.5504

JOB |

Energies

Energy Value Units
SCF Done: -1760.98829457 Eh
Zero-point correction 0.229393 Eh
Thermal correction to Energy 0.252114 Eh
Thermal correction to Enthalpy 0.253058 Eh
Thermal correction to Gibbs Free Energy 0.172536 Eh
Sum of electronic and zero-point Energies -1760.758901 Eh
Sum of electronic and thermal Energies -1760.736181 Eh
Sum of electronic and thermal Enthalpies -1760.735237 Eh
Sum of electronic and thermal Free Energies -1760.815758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6184 0.4814 -3.0129 3.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6913 -131.3309 -138.2667 -4.9300 0.6258 3.9419

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