GENERAL INFO

Title: 000236130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15N3O4S
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: -1366.17614082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5640 -6.0334 2.9515 8.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5218 -145.9356 -127.2301 -19.1736 -1.1637 2.7414

JOB |

Energies

Energy Value Units
SCF Done: -1366.17604566 Eh
Zero-point correction 0.268303 Eh
Thermal correction to Energy 0.289840 Eh
Thermal correction to Enthalpy 0.290784 Eh
Thermal correction to Gibbs Free Energy 0.215503 Eh
Sum of electronic and zero-point Energies -1365.907743 Eh
Sum of electronic and thermal Energies -1365.886206 Eh
Sum of electronic and thermal Enthalpies -1365.885262 Eh
Sum of electronic and thermal Free Energies -1365.960542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5624 4.1413 -4.2251 8.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1157 -152.9822 -130.5644 10.7116 1.2034 4.3552

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