GENERAL INFO

Title: 000214696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3O3S
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: -1137.58272819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4038 0.5135 1.2761 4.6137

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1397 -95.8827 -94.3520 -14.7336 17.0768 8.2408

JOB |

Energies

Energy Value Units
SCF Done: -1137.58274270 Eh
Zero-point correction 0.218238 Eh
Thermal correction to Energy 0.235181 Eh
Thermal correction to Enthalpy 0.236125 Eh
Thermal correction to Gibbs Free Energy 0.173236 Eh
Sum of electronic and zero-point Energies -1137.364505 Eh
Sum of electronic and thermal Energies -1137.347562 Eh
Sum of electronic and thermal Enthalpies -1137.346617 Eh
Sum of electronic and thermal Free Energies -1137.409507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5721 -0.3684 0.4957 4.6136

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2093 -88.7276 -105.2825 -4.3470 -21.9243 -4.5270

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